1-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 142197
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: Cc1cccc(c1)N1CCC(C1=O)C(=O)O
• Canonical SMILES: OC(=O)C1CCN(C1=O)c1cccc(c1)C
• InChI: InChI=1S/C12H13NO3/c1-8-3-2-4-9(7-8)13-6-5-10(11(13)14)12(15)16/h2-4,7,10H,5-6H2,1H3,(H,15,16)
• InChIKey: CDYNQYZODLGTJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(3-Methylphenyl)-2-oxo-3-pyrrolidinecarboxylic acid; 1-(3-甲基苯基)-2-氧-3-吡咯烷羧酸

Database IDs

• CAS Number: 618070-31-8
• MDL Number: MFCD03932874
• PubChem SID: 162236427; 24883052
• PubChem CID: 4576309

CALCULATED PROPERTIES

• Acid pKa: 4.1377606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17236921
• LogD (pH = 7.4): -1.5246968
• Log P: 1.5501255
• Molar Refractivity: 58.2651 cm^3
• Polarizability: 22.30543 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-104 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-43
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317
• GHS Precautionary statements: P280-P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H13NO3

DETAILS

Sigma Aldrich - 639745

Packaging
1, 5 g in glass bottle